Materials Data on W5(O2F11)2 by Materials Project

Abstract

W5(O2F11)2 crystallizes in the tetragonal I4_1/a space group. The structure is zero-dimensional and consists of four W5(O2F11)2 clusters. there are two inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to one O2- and five F1- atoms to form corner-sharing WOF5 octahedra. The corner-sharing octahedral tilt angles are 32°. The W–O bond length is 1.91 Å. There is three shorter (1.88 Å) and two longer (1.89 Å) W–F bond length. In the second W6+ site, W6+ is bonded to four equivalent O2- and two equivalent F1- atoms to form corner-sharing WO4F2 octahedra. The corner-sharing octahedral tilt angles are 32°. All W–O bond lengths are 1.93 Å. Both W–F bond lengths are 1.89 Å. O2- is bonded in a bent 150 degrees geometry to two W6+ atoms. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one W6+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one W6+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one W6+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one W6+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one W6+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one W6+ atom.